2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase ID: 571178
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(nc(on1)C[C@H]1[C@H]2C=C[C@@H](C1)C2)c1nccnc1
• Canonical SMILES: C(c1nc(no1)c1cnccn1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C14H14N4O/c1-2-10-5-9(1)6-11(10)7-13-17-14(18-19-13)12-8-15-3-4-16-12/h1-4,8-11H,5-7H2/t9-,10+,11+/m1/s1
• InChIKey: DNYQCRHCMIMAJW-VWYCJHECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC Traditional name: 2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• Synonyms: 2-{5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8707306
• LogD (pH = 7.4): 1.870731
• Log P: 1.870731
• Molar Refractivity: 81.428 cm^3
• Polarizability: 26.900137 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.43
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3